4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

C51H36N4O8 — CID 136672669

IUPAC4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C51H36N4O8/c1-61-49(58)33-14-6-29(7-15-33)45-38-22-20-36(52-38)44(28-4-12-32(13-5-28)48(56)57)37-21-23-39(53-37)46(30-8-16-34(17-9-30)50(59)62-2)41-25-27-43(55-41)47(42-26-24-40(45)54-42)31-10-18-35(19-11-31)51(60)63-3/h4-27,52,55H,1-3H3,(H,56,57)/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyXTVTXFFLPYHBNO-ZQANTMHOSA-N
MW832.87 g/mol
LogP10.38
Rot. Bonds8

About 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 136672669) has the molecular formula C51H36N4O8 and a molecular weight of 832.87 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID136672669
Molecular FormulaC51H36N4O8
Molecular Weight832.87 g/mol
Exact Mass832.25
IUPAC Name4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C51H36N4O8/c1-61-49(58)33-14-6-29(7-15-33)45-38-22-20-36(52-38)44(28-4-12-32(13-5-28)48(56)57)37-21-23-39(53-37)46(30-8-16-34(17-9-30)50(59)62-2)41-25-27-43(55-41)47(42-26-24-40(45)54-42)31-10-18-35(19-11-31)51(60)63-3/h4-27,52,55H,1-3H3,(H,56,57)/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyXTVTXFFLPYHBNO-ZQANTMHOSA-N
XLogP10.38
TPSA173.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.87
LogP ≤ 510.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 136672669) is 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is COC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is XTVTXFFLPYHBNO-ZQANTMHOSA-N. The full InChI is InChI=1S/C51H36N4O8/c1-61-49(58)33-14-6-29(7-15-33)45-38-22-20-36(52-38)44(28-4-12-32(13-5-28)48(56)57)37-21-23-39(53-37)46(30-8-16-34(17-9-30)50(59)62-2)41-25-27-43(55-41)47(42-26-24-40(45)54-42)31-10-18-35(19-11-31)51(60)63-3/h4-27,52,55H,1-3H3,(H,56,57)/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-.
What are the key properties of 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 832.87 g/mol, XLogP of 10.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 136672669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).